How To Reference
Quantemol-DB Data:
Please write in your text that the data was accessed via Quantemol-DB website [1] and cite original data sources you have used. If you have trouble finding them contact us on support@quantemol.com
And cite:
1. (VERY IMPORTANT) Original sources of data you have used.
2. The 2021 release of the Quantemol database (QDB) of plasma chemistries and reactions Jonathan Tennyson et al 2022 Plasma Sources Sci. Technol. 31 095020
Quantemol-EC Calculations:
When referencing your QEC calculations, please write a sentence along these lines:
“The R-Matrix method implemented in UKRMol+ (release versions X.X for UKRmol-in and X.X for UKRmol-out) was accessed via Quantemol-EC interface [1,2,3,4]”
Check the current UKRmol+ release version provided with QEC in the release notes in the program.
And cite:
1. Cooper, B., Tudorovskaya, M., Mohr, S., O’Hare, A., Hanicinec, M., Dzarasova, A., … Tennyson, J. (2019). Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-matrix Method. MDPI AG. https://www.mdpi.com/2218-2004/7/4/97
2. Zdeněk Mašín, Jakub Benda, Jimena D. Gorfinkiel, Alex G. Harvey, Jonathan Tennyson, UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method, Computer Physics Communications, Vol 249, 2020, 107092. https://doi.org/10.1016/j.cpc.201
3. Werner, H.-J., Knowles, P. J., Knizia, G., Manby, F. R., & Schütz, M. (2011). Molpro: a general-purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2(2), 242–253. https://doi.org/10.1002/wcms.82
4. Tennyson, J. (2010). Electron–molecule collision calculations using the R-matrix method. Physics Reports, 491(2–3), 29–76. https://doi.org/10.1016/j.physrep.2010.02.001
When presenting resonance fits:
1. Tennyson, J., & Noble, C. J. (1984). RESON – A program for the detection and fitting of Breit-Wigner resonances. Computer Physics Communications, 33(4), 421–424. https://doi.org/10.1016/0010-4655(84)90147-4
When calculating electron attachment:
1. Munro, J. J., Harrison, S., Fujimoto, M. M., & Tennyson, J. (2012). A dissociative electron attachment cross-section estimator. Journal of Physics: Conference Series, 388(1), 12013. https://doi.org/10.1088/1742-6596/388/1/012013
If using Effective Core Potentials please add:
1. Huo, Winifred M. and Kim, Yong-Ki (2000). Use of relativistic effective core potentials in the calculation of total electron-impact ionization cross-sections. Chem. Phys. Lett. Vol 319, 576–586. https://doi.org/10.1016/S0009-2614(00)00150-0
2. Graves, V. and Cooper, B. and Tennyson, J. (2021) The efficient calculation of electron impact ionisation cross sections with effective core potentials. J. Chem. Phys. Vol 154, 114104 https://doi.org/10.1063/5.0039465
When calculating BE-f Scaling:
1. Kim, Y.-K. (2001). Scaling of plane-wave Born cross sections for electron-impact excitation of neutral atoms. Physical Review A, 64(3). https://doi.org/10.1103/physreva.64.032713
When calculation vibrational excitation:
1. N. Douguet et al, (2012) Dissociative Recombination of Highly Symmetric Polyatomic Ions. Phys. Rev. Lett. 108, 023202 https://doi.org/10.1103/PhysRevLett.108.023202
2. V. Kokoouline et al (2018), Theoretical study of dissociative recombination and vibrational excitation of the BF2+ ion by an electron impact. Plasma Sources Sci. Technol. 27 115007 https://doi.org/10.1088/1361-6595/aae6f7
3. C H Yuen et al (2019), Dissociative recombination of CH2NH2+: a crucial link with interstellar methanimine and Titan ammonia. RAS, Volume 484, Issue 1 https://doi.org/10.1093/mnras/sty3514
4. M A Ayouz et al (2019), Dissociative electron recombination of NH2CHOH+ and implications for interstellar formamide abundance. RAS, Volume 490 Issue 1 https://doi.org/10.1093/mnras/stz2658
Quantemol-VT Calculations:
Please write in your text that the HPEM was accessed via Quantemol-VT interface. To reference HPEM generally, please use the publication below. Furthermore, please cite two recent publications by Mark Kushner related to the discussed simulations. An overview of Mark Kushner’s publications can be found at http://uigelz.eecs.umich.edu/publications.html. If you need help, identifying suitable publications, please contact us on support@quantemol.com.
1. Kushner, M. J. (2009). Hybrid modelling of low-temperature plasmas for fundamental investigations and equipment design. Journal of Physics D: Applied Physics, 42(19), 194013. https://doi.org/10.1088/0022-3727/42/19/194013
Quantemol-N Calculations:
Please write in your text that “the R-Matrix method implemented in UKRMol [2,3,4] was accessed via Quantemol-N interface”[1]
And cite:
- Tennyson, J., Brown, D. B., Munro, J. J., Rozum, I., Varambhia, H. N., & Vinci, N. (2007). Quantemol-N: an expert system for performing electron molecule collision calculations using the R-matrix method. Journal of Physics: Conference Series, 86, 12001. https://doi.org/10.1088/1742-6596/86/1/012001
- Carr, J. M., Galiatsatos, P. G., Gorfinkiel, J. D., Harvey, A. G., Lysaght, M. A., Madden, D., … Varambhia, H. N. (2012). UKRmol: a low-energy electron- and positron-molecule scattering suite. The European Physical Journal D, 66(3). https://doi.org/10.1140/epjd/e2011-20653-6
- Tennyson, J. (2010). Electron–molecule collision calculations using the R-matrix method. Physics Reports, 491(2–3), 29–76. https://doi.org/10.1016/j.physrep.2010.02.001
- Tennyson, J., & Noble, C. J. (1984). RESON – A program for the detection and fitting of Breit-Wigner resonances. Computer Physics Communications, 33(4), 421–424. https://doi.org/10.1016/0010-4655(84)90147-4
When calculating electron attachment:
- Munro, J. J., Harrison, S., Fujimoto, M. M., & Tennyson, J. (2012). A dissociative electron attachment cross-section estimator. Journal of Physics: Conference Series, 388(1), 12013. https://doi.org/10.1088/1742-6596/388/1/012013
When calculating photoionisation:
- Harvey, A. G., Brambila, D. S., Morales, F., & Smirnova, O. (2013). CDENPROP: Transition matrix elements involving continuum states. arXiv:1401.0229
- Harvey, A. G., Brambila, D. S., Morales, F., & Smirnova, O. (2014). An R-matrix approach to electron-photon – molecule collisions: photoelectron angular distributions from aligned molecules. Journal of Physics B: Atomic, Molecular and Optical Physics, 47(21), 215005. https://doi.org/10.1088/0953-4075/47/21/215005
- Brigg, W. J., Harvey, A. G., Dzarasova, A., Mohr, S., Brambila, D. S., Morales, F., … Tennyson, J. (2015). Calculated photoionization cross sections using Quantemol-N. Japanese Journal of Applied Physics, 54(6S2), 06GA02. https://doi.org/10.7567/jjap.54.06ga02
When calculating Binary Encounter Bethe (BEB) model (Ionisation):
- Kim, Y.-K., & Rudd, M. E. (1994). Binary-encounter-dipole model for electron-impact ionization. Physical Review A, 50(5), 3954–3967. https://doi.org/10.1103/physreva.50.3954
When calculating BE-f Scaling:
- Kim, Y.-K. (2001). Scaling of plane-wave Born cross sections for electron-impact excitation of neutral atoms. Physical Review A, 64(3). https://doi.org/10.1103/physreva.64.03271